(Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide

C24H32N6O3S — CID 146210301

IUPAC(Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide
SMILESC=C(Nc1cc(N2CCN(CCO)CC2)nc(C)n1)S/C(=C\C)C(=O)Nc1c(C)cccc1O
InChIInChI=1S/C24H32N6O3S/c1-5-20(24(33)28-23-16(2)7-6-8-19(23)32)34-18(4)27-21-15-22(26-17(3)25-21)30-11-9-29(10-12-30)13-14-31/h5-8,15,31-32H,4,9-14H2,1-3H3,(H,28,33)(H,25,26,27)/b20-5-
InChIKeyAHSCPUYMRSTJQJ-SDPNRITHSA-N
MW484.63 g/mol
LogP3.07
Rot. Bonds9

About (Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide

(Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide (PubChem CID 146210301) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is (Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide
PubChem CID146210301
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name(Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide
SMILESC=C(Nc1cc(N2CCN(CCO)CC2)nc(C)n1)S/C(=C\C)C(=O)Nc1c(C)cccc1O
InChIInChI=1S/C24H32N6O3S/c1-5-20(24(33)28-23-16(2)7-6-8-19(23)32)34-18(4)27-21-15-22(26-17(3)25-21)30-11-9-29(10-12-30)13-14-31/h5-8,15,31-32H,4,9-14H2,1-3H3,(H,28,33)(H,25,26,27)/b20-5-
InChIKeyAHSCPUYMRSTJQJ-SDPNRITHSA-N
XLogP3.07
TPSA113.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide?
The IUPAC name of (Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide (CID 146210301) is (Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide.
What is the SMILES notation for (Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide?
The canonical SMILES for (Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide is C=C(Nc1cc(N2CCN(CCO)CC2)nc(C)n1)S/C(=C\C)C(=O)Nc1c(C)cccc1O.
What is the InChIKey of (Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide?
The InChIKey is AHSCPUYMRSTJQJ-SDPNRITHSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-5-20(24(33)28-23-16(2)7-6-8-19(23)32)34-18(4)27-21-15-22(26-17(3)25-21)30-11-9-29(10-12-30)13-14-31/h5-8,15,31-32H,4,9-14H2,1-3H3,(H,28,33)(H,25,26,27)/b20-5-.
What are the key properties of (Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide?
(Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide has a molecular weight of 484.63 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide is sourced from PubChem (CID 146210301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).